REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2p4d_1_A DATA FIRST_RESID 5 DATA SEQUENCE SLYKYLLLRS TGDXRRAKSP TIXTRVTNNV YLGNYKNAXN APSSEVKFKY DATA SEQUENCE VLNLTXDKYT LPNSNINIIH IPLVDDTTTD ISKYFDDVTA FLSKCDQRNE DATA SEQUENCE PVLVHCVAGV NRSGAXILAY LXSKNKESSP XLYFLYVYHS XRDLRGAFVE DATA SEQUENCE NPSFKRQIIE KYV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.690 174.600 0.149 0.000 1.055 5 S CA 0.000 58.249 58.200 0.082 0.000 1.107 5 S CB 0.000 63.225 63.200 0.041 0.000 0.593 6 L N 0.560 121.885 121.223 0.170 0.000 2.202 6 L HA 0.385 4.725 4.340 0.000 0.000 0.205 6 L C 2.127 179.236 176.870 0.398 0.000 1.083 6 L CA 1.098 56.102 54.840 0.274 0.000 0.790 6 L CB -0.257 41.918 42.059 0.193 0.000 0.942 6 L HN 0.357 nan 8.230 nan 0.000 0.452 7 Y N 0.558 120.925 120.300 0.112 0.000 2.165 7 Y HA -0.299 4.251 4.550 0.000 0.000 0.286 7 Y C 2.658 178.607 175.900 0.081 0.000 1.155 7 Y CA 1.536 59.690 58.100 0.090 0.000 1.164 7 Y CB -0.500 37.993 38.460 0.057 0.000 0.978 7 Y HN 0.174 nan 8.280 nan 0.000 0.513 8 K N -0.745 119.807 120.400 0.253 0.000 2.026 8 K HA -0.265 4.055 4.320 0.000 0.000 0.208 8 K C 2.195 178.872 176.600 0.128 0.000 1.048 8 K CA 1.633 58.012 56.287 0.154 0.000 0.929 8 K CB -0.669 31.909 32.500 0.129 0.000 0.713 8 K HN 0.342 nan 8.250 nan 0.000 0.439 9 Y N 1.712 122.050 120.300 0.064 0.000 2.128 9 Y HA -0.244 4.306 4.550 0.000 0.000 0.284 9 Y C 1.788 177.685 175.900 -0.005 0.000 1.154 9 Y CA 1.731 59.851 58.100 0.033 0.000 1.149 9 Y CB -0.368 38.130 38.460 0.063 0.000 0.976 9 Y HN 0.018 nan 8.280 nan 0.000 0.505 10 L N -0.556 120.585 121.223 -0.137 0.000 2.056 10 L HA -0.207 4.133 4.340 0.000 0.000 0.207 10 L C 2.530 179.259 176.870 -0.234 0.000 1.078 10 L CA 1.106 55.798 54.840 -0.247 0.000 0.749 10 L CB -0.596 41.478 42.059 0.027 0.000 0.901 10 L HN 0.310 nan 8.230 nan 0.000 0.433 11 L N -0.531 120.622 121.223 -0.117 0.000 2.093 11 L HA -0.218 4.122 4.340 0.000 0.000 0.208 11 L C 2.499 179.299 176.870 -0.117 0.000 1.085 11 L CA 1.110 55.896 54.840 -0.090 0.000 0.755 11 L CB -0.338 41.702 42.059 -0.032 0.000 0.904 11 L HN 0.290 nan 8.230 nan 0.000 0.435 12 L N -0.989 120.153 121.223 -0.135 0.000 2.056 12 L HA -0.140 4.200 4.340 0.000 0.000 0.207 12 L C 2.850 179.590 176.870 -0.217 0.000 1.078 12 L CA 0.748 55.509 54.840 -0.131 0.000 0.749 12 L CB -0.494 41.514 42.059 -0.085 0.000 0.901 12 L HN 0.211 nan 8.230 nan 0.000 0.433 13 R N -0.236 120.013 120.500 -0.418 0.000 2.127 13 R HA -0.084 4.256 4.340 0.000 0.000 0.238 13 R C 2.163 178.184 176.300 -0.464 0.000 1.134 13 R CA 1.165 56.900 56.100 -0.610 0.000 0.975 13 R CB -0.652 28.899 30.300 -1.250 0.000 0.865 13 R HN 0.277 nan 8.270 nan 0.000 0.447 14 S N -0.426 115.090 115.700 -0.307 0.000 2.548 14 S HA -0.011 4.459 4.470 0.000 0.000 0.215 14 S C 1.162 175.751 174.600 -0.019 0.000 0.976 14 S CA 0.864 59.037 58.200 -0.046 0.000 0.908 14 S CB 0.482 63.690 63.200 0.013 0.000 0.781 14 S HN 0.509 nan 8.310 nan 0.000 0.519 15 T N -2.446 112.076 114.554 -0.053 0.000 3.252 15 T HA 0.566 4.916 4.350 0.000 0.000 0.286 15 T C 0.912 175.598 174.700 -0.022 0.000 1.013 15 T CA 0.356 62.440 62.100 -0.026 0.000 0.914 15 T CB 0.685 69.538 68.868 -0.025 0.000 1.131 15 T HN 0.320 nan 8.240 nan 0.000 0.529 16 G N 0.424 109.208 108.800 -0.026 0.000 2.370 16 G HA2 -0.042 3.918 3.960 0.000 0.000 0.174 16 G HA3 -0.042 3.918 3.960 0.000 0.000 0.174 16 G C -0.532 174.359 174.900 -0.014 0.000 1.002 16 G CA -0.429 44.665 45.100 -0.009 0.000 0.730 16 G HN 0.514 nan 8.290 nan 0.000 0.497 20 R N 1.228 121.752 120.500 0.039 0.000 2.570 20 R HA 0.305 4.645 4.340 0.000 0.000 0.277 20 R C -0.319 176.006 176.300 0.041 0.000 1.039 20 R CA 0.358 56.481 56.100 0.038 0.000 1.065 20 R CB 0.614 30.931 30.300 0.028 0.000 0.964 20 R HN 0.665 nan 8.270 nan 0.000 0.428 21 A N 4.576 127.423 122.820 0.044 0.000 2.462 21 A HA 0.218 4.538 4.320 0.000 0.000 0.243 21 A C -0.486 177.120 177.584 0.036 0.000 1.076 21 A CA 0.143 52.208 52.037 0.046 0.000 0.773 21 A CB 0.405 19.436 19.000 0.051 0.000 1.010 21 A HN 0.775 nan 8.150 nan 0.000 0.493 22 K N 1.220 121.642 120.400 0.036 0.000 2.426 22 K HA 0.422 4.742 4.320 0.000 0.000 0.251 22 K C -0.678 175.943 176.600 0.034 0.000 0.941 22 K CA -0.617 55.688 56.287 0.030 0.000 0.808 22 K CB 2.182 34.697 32.500 0.025 0.000 1.265 22 K HN 0.638 nan 8.250 nan 0.000 0.432 23 S N 2.987 118.706 115.700 0.032 0.000 2.533 23 S HA 0.129 4.599 4.470 0.000 0.000 0.282 23 S C -2.204 172.419 174.600 0.039 0.000 1.304 23 S CA -0.860 57.362 58.200 0.037 0.000 1.063 23 S CB 0.116 63.335 63.200 0.032 0.000 0.881 23 S HN 0.313 nan 8.310 nan 0.000 0.493 24 P HA 0.124 nan 4.420 nan 0.000 0.270 24 P C 0.733 178.059 177.300 0.042 0.000 1.223 24 P CA -0.188 62.941 63.100 0.047 0.000 0.785 24 P CB 0.620 32.360 31.700 0.068 0.000 0.923 25 T N -0.861 113.714 114.554 0.036 0.000 3.479 25 T HA 0.262 4.612 4.350 0.000 0.000 0.197 25 T C 1.118 175.839 174.700 0.035 0.000 0.912 25 T CA -0.214 61.905 62.100 0.031 0.000 1.281 25 T CB -0.886 67.996 68.868 0.023 0.000 1.588 25 T HN 0.365 nan 8.240 nan 0.000 0.389 29 R N 2.613 123.087 120.500 -0.043 0.000 2.316 29 R HA 0.442 4.782 4.340 0.000 0.000 0.314 29 R C 1.309 177.455 176.300 -0.258 0.000 1.069 29 R CA -0.102 55.753 56.100 -0.408 0.000 0.959 29 R CB 0.448 30.481 30.300 -0.446 0.000 0.987 29 R HN 0.560 nan 8.270 nan 0.000 0.446 30 V N 0.445 120.218 119.914 -0.235 0.000 3.085 30 V HA 0.172 4.292 4.120 0.000 0.000 0.245 30 V C 0.661 176.706 176.094 -0.081 0.000 1.114 30 V CA 1.112 63.343 62.300 -0.114 0.000 1.108 30 V CB 0.308 32.113 31.823 -0.030 0.000 0.798 30 V HN 0.830 nan 8.190 nan 0.000 0.471 31 T N -3.417 111.083 114.554 -0.091 0.000 2.693 31 T HA 0.367 4.717 4.350 0.000 0.000 0.278 31 T C 0.789 175.434 174.700 -0.092 0.000 0.994 31 T CA 0.237 62.315 62.100 -0.037 0.000 1.033 31 T CB 1.212 70.136 68.868 0.093 0.000 1.342 31 T HN 0.108 nan 8.240 nan 0.000 0.538 32 N N 0.783 119.466 118.700 -0.029 0.000 2.091 32 N HA -0.127 4.613 4.740 0.000 0.000 0.193 32 N C 1.148 176.653 175.510 -0.008 0.000 1.021 32 N CA 1.929 54.965 53.050 -0.023 0.000 0.862 32 N CB -0.493 38.001 38.487 0.010 0.000 1.018 32 N HN 0.606 nan 8.380 nan 0.000 0.429 33 N N -1.195 117.525 118.700 0.032 0.000 2.181 33 N HA 0.094 4.834 4.740 0.000 0.000 0.207 33 N C -0.907 174.734 175.510 0.218 0.000 1.182 33 N CA -0.007 53.124 53.050 0.135 0.000 0.893 33 N CB 1.791 40.339 38.487 0.101 0.000 1.032 33 N HN -0.033 nan 8.380 nan 0.000 0.513 34 V N 1.757 121.703 119.914 0.054 0.000 2.459 34 V HA 0.402 4.522 4.120 0.000 0.000 0.295 34 V C -0.970 175.129 176.094 0.009 0.000 1.029 34 V CA -0.509 61.863 62.300 0.120 0.000 0.874 34 V CB 1.019 32.873 31.823 0.053 0.000 0.985 34 V HN 0.040 nan 8.190 nan 0.000 0.438 35 Y N 4.055 124.460 120.300 0.174 0.000 2.499 35 Y HA 0.708 5.258 4.550 0.000 0.000 0.347 35 Y C -0.372 175.608 175.900 0.134 0.000 0.987 35 Y CA -1.007 57.200 58.100 0.178 0.000 1.044 35 Y CB 2.181 40.819 38.460 0.297 0.000 1.245 35 Y HN 0.510 nan 8.280 nan 0.000 0.461 36 L N 1.959 123.332 121.223 0.250 0.000 2.341 36 L HA 0.971 5.311 4.340 0.000 0.000 0.278 36 L C -0.307 176.672 176.870 0.181 0.000 1.005 36 L CA 0.074 55.032 54.840 0.196 0.000 0.818 36 L CB 1.267 43.426 42.059 0.167 0.000 1.259 36 L HN 0.750 nan 8.230 nan 0.000 0.418 37 G N 3.129 112.032 108.800 0.171 0.000 2.682 37 G HA2 0.441 4.401 3.960 0.000 0.000 0.303 37 G HA3 0.441 4.401 3.960 0.000 0.000 0.303 37 G C -1.485 173.512 174.900 0.162 0.000 1.341 37 G CA -0.430 44.751 45.100 0.134 0.000 0.784 37 G HN 0.859 nan 8.290 nan 0.000 0.497 38 N N -2.103 116.663 118.700 0.110 0.000 2.879 38 N HA 0.315 5.055 4.740 0.000 0.000 0.329 38 N C 0.682 176.245 175.510 0.088 0.000 1.337 38 N CA -0.926 52.214 53.050 0.150 0.000 0.844 38 N CB 0.468 39.025 38.487 0.117 0.000 1.236 38 N HN 0.402 nan 8.380 nan 0.000 0.601 39 Y N -0.278 120.026 120.300 0.006 0.000 2.200 39 Y HA 0.011 4.561 4.550 0.000 0.000 0.290 39 Y C 2.440 178.207 175.900 -0.222 0.000 1.137 39 Y CA 1.911 59.936 58.100 -0.125 0.000 1.163 39 Y CB -0.020 38.405 38.460 -0.058 0.000 0.988 39 Y HN 0.682 nan 8.280 nan 0.000 0.518 40 K N -0.014 120.387 120.400 0.002 0.000 2.057 40 K HA -0.204 4.116 4.320 0.000 0.000 0.207 40 K C 1.706 178.213 176.600 -0.156 0.000 1.049 40 K CA 1.715 57.964 56.287 -0.063 0.000 0.931 40 K CB -0.136 32.361 32.500 -0.004 0.000 0.714 40 K HN 0.285 nan 8.250 nan 0.000 0.440 41 N N 0.968 119.581 118.700 -0.145 0.000 2.104 41 N HA -0.115 4.625 4.740 0.000 0.000 0.190 41 N C 0.775 176.100 175.510 -0.307 0.000 1.024 41 N CA 1.129 54.082 53.050 -0.161 0.000 0.853 41 N CB -0.573 37.856 38.487 -0.096 0.000 1.008 41 N HN 0.291 nan 8.380 nan 0.000 0.424 45 A N 1.822 124.560 122.820 -0.137 0.000 1.908 45 A HA -0.010 4.310 4.320 0.000 0.000 0.218 45 A C -0.563 177.059 177.584 0.062 0.000 1.181 45 A CA 1.780 53.767 52.037 -0.083 0.000 0.627 45 A CB -1.300 17.499 19.000 -0.334 0.000 0.818 45 A HN 0.141 nan 8.150 nan 0.000 0.445 46 P HA -0.107 nan 4.420 nan 0.000 0.219 46 P C 1.343 178.658 177.300 0.025 0.000 1.146 46 P CA 1.797 64.911 63.100 0.025 0.000 0.808 46 P CB -0.116 31.582 31.700 -0.003 0.000 0.779 47 S N -3.007 112.701 115.700 0.013 0.000 2.577 47 S HA 0.163 4.633 4.470 0.000 0.000 0.219 47 S C 0.858 175.465 174.600 0.012 0.000 0.962 47 S CA -0.407 57.796 58.200 0.006 0.000 0.921 47 S CB -0.646 62.550 63.200 -0.007 0.000 0.789 47 S HN -0.030 nan 8.310 nan 0.000 0.497 48 S N 1.269 116.995 115.700 0.042 0.000 2.545 48 S HA 0.226 4.697 4.470 0.000 0.000 0.275 48 S C 0.999 175.574 174.600 -0.042 0.000 1.299 48 S CA -0.510 57.707 58.200 0.028 0.000 1.048 48 S CB 0.628 63.906 63.200 0.129 0.000 0.938 48 S HN 0.325 nan 8.310 nan 0.000 0.496 49 E N 3.269 123.432 120.200 -0.061 0.000 2.478 49 E HA -0.042 4.308 4.350 0.000 0.000 0.198 49 E C 1.828 178.334 176.600 -0.157 0.000 1.046 49 E CA 0.392 56.742 56.400 -0.083 0.000 0.870 49 E CB -0.104 29.564 29.700 -0.053 0.000 0.818 49 E HN 0.561 nan 8.360 nan 0.000 0.527 50 V N 1.046 120.793 119.914 -0.279 0.000 2.568 50 V HA -0.224 3.896 4.120 0.000 0.000 0.253 50 V C 0.584 176.373 176.094 -0.508 0.000 1.072 50 V CA 1.162 63.156 62.300 -0.511 0.000 1.084 50 V CB -0.683 30.475 31.823 -1.108 0.000 0.676 50 V HN 0.415 nan 8.190 nan 0.000 0.469 51 K N -1.046 119.120 120.400 -0.390 0.000 3.549 51 K HA -0.182 4.138 4.320 0.000 0.000 0.275 51 K C -0.542 175.907 176.600 -0.252 0.000 1.060 51 K CA -0.058 56.093 56.287 -0.228 0.000 0.812 51 K CB -1.841 30.571 32.500 -0.146 0.000 1.374 51 K HN 0.322 nan 8.250 nan 0.000 0.455 52 F N 1.322 121.224 119.950 -0.081 0.000 2.572 52 F HA -0.011 4.516 4.527 0.000 0.000 0.370 52 F C 1.890 177.660 175.800 -0.049 0.000 1.103 52 F CA 0.188 58.155 58.000 -0.055 0.000 1.286 52 F CB 0.559 39.524 39.000 -0.060 0.000 1.105 52 F HN 0.027 nan 8.300 nan 0.000 0.583 53 K N 2.426 122.920 120.400 0.157 0.000 2.276 53 K HA 0.101 4.421 4.320 0.000 0.000 0.198 53 K C -0.527 175.929 176.600 -0.240 0.000 1.052 53 K CA 0.701 56.944 56.287 -0.072 0.000 0.984 53 K CB 0.256 32.704 32.500 -0.086 0.000 0.836 53 K HN 0.491 nan 8.250 nan 0.000 0.490 54 Y N -0.628 119.801 120.300 0.215 0.000 2.545 54 Y HA 0.389 4.939 4.550 0.000 0.000 0.348 54 Y C -0.422 175.572 175.900 0.157 0.000 1.002 54 Y CA -1.086 57.140 58.100 0.209 0.000 1.039 54 Y CB 2.181 40.843 38.460 0.338 0.000 1.271 54 Y HN -0.432 nan 8.280 nan 0.000 0.467 55 V N 3.502 123.586 119.914 0.283 0.000 2.588 55 V HA 0.342 4.462 4.120 0.000 0.000 0.304 55 V C -1.225 174.997 176.094 0.214 0.000 1.042 55 V CA -0.776 61.633 62.300 0.181 0.000 0.877 55 V CB 1.996 33.880 31.823 0.103 0.000 0.996 55 V HN 0.515 nan 8.190 nan 0.000 0.425 56 L N 5.133 126.481 121.223 0.209 0.000 2.270 56 L HA 0.537 4.878 4.340 0.000 0.000 0.286 56 L C -0.022 176.855 176.870 0.011 0.000 1.059 56 L CA -0.019 54.890 54.840 0.116 0.000 0.839 56 L CB 0.659 42.811 42.059 0.155 0.000 1.221 56 L HN 0.712 nan 8.230 nan 0.000 0.431 57 N N 4.892 123.578 118.700 -0.023 0.000 2.415 57 N HA 0.195 4.935 4.740 0.000 0.000 0.246 57 N C 0.057 175.522 175.510 -0.075 0.000 1.078 57 N CA -0.070 52.895 53.050 -0.143 0.000 0.942 57 N CB 0.518 39.021 38.487 0.026 0.000 1.140 57 N HN 0.740 nan 8.380 nan 0.000 0.501 58 L N 1.763 122.861 121.223 -0.209 0.000 2.628 58 L HA 0.144 4.484 4.340 0.000 0.000 0.229 58 L C 1.182 178.052 176.870 0.000 0.000 1.137 58 L CA -0.167 54.614 54.840 -0.098 0.000 0.909 58 L CB -0.617 41.375 42.059 -0.112 0.000 1.137 58 L HN 0.586 nan 8.230 nan 0.000 0.470 62 K N 1.918 122.074 120.400 -0.407 0.000 2.326 62 K HA 0.400 4.720 4.320 0.000 0.000 0.275 62 K C -0.766 175.734 176.600 -0.167 0.000 1.018 62 K CA -0.186 55.780 56.287 -0.535 0.000 0.962 62 K CB 0.464 32.792 32.500 -0.286 0.000 0.953 62 K HN 0.438 nan 8.250 nan 0.000 0.475 63 Y N -1.099 119.127 120.300 -0.123 0.000 2.638 63 Y HA 0.553 5.103 4.550 0.000 0.000 0.339 63 Y C -0.679 175.196 175.900 -0.041 0.000 1.084 63 Y CA -1.142 56.937 58.100 -0.036 0.000 1.068 63 Y CB 1.063 39.541 38.460 0.031 0.000 1.294 63 Y HN 0.601 nan 8.280 nan 0.000 0.480 64 T N -0.367 114.294 114.554 0.179 0.000 2.930 64 T HA 0.764 5.114 4.350 0.000 0.000 0.290 64 T C -1.213 173.601 174.700 0.189 0.000 1.052 64 T CA -0.953 61.206 62.100 0.098 0.000 1.017 64 T CB 1.615 70.504 68.868 0.035 0.000 1.137 64 T HN 0.753 nan 8.240 nan 0.000 0.511 65 L N 2.675 123.962 121.223 0.106 0.000 2.353 65 L HA 0.354 4.694 4.340 0.000 0.000 0.270 65 L C -1.412 175.477 176.870 0.031 0.000 1.003 65 L CA -2.210 52.674 54.840 0.073 0.000 0.862 65 L CB 1.903 44.003 42.059 0.069 0.000 1.221 65 L HN 0.553 nan 8.230 nan 0.000 0.430 66 P HA -0.257 nan 4.420 nan 0.000 0.211 66 P C 0.852 178.155 177.300 0.006 0.000 1.181 66 P CA 1.494 64.601 63.100 0.013 0.000 0.929 66 P CB 0.176 31.882 31.700 0.009 0.000 0.789 67 N N -0.461 118.240 118.700 0.002 0.000 2.550 67 N HA -0.045 4.695 4.740 0.000 0.000 0.186 67 N C 0.217 175.726 175.510 -0.001 0.000 1.110 67 N CA 0.076 53.126 53.050 -0.001 0.000 0.912 67 N CB 0.095 38.580 38.487 -0.003 0.000 0.968 67 N HN 0.086 nan 8.380 nan 0.000 0.448 68 S N -0.358 115.343 115.700 0.001 0.000 2.525 68 S HA 0.278 4.748 4.470 0.000 0.000 0.290 68 S C 0.315 174.911 174.600 -0.006 0.000 1.152 68 S CA -0.656 57.545 58.200 0.000 0.000 1.072 68 S CB 0.959 64.164 63.200 0.007 0.000 1.027 68 S HN 0.234 nan 8.310 nan 0.000 0.500 69 N N 2.927 121.619 118.700 -0.013 0.000 2.383 69 N HA 0.237 4.977 4.740 0.000 0.000 0.192 69 N C -0.205 175.278 175.510 -0.045 0.000 1.141 69 N CA -0.085 52.949 53.050 -0.027 0.000 0.851 69 N CB -0.030 38.439 38.487 -0.030 0.000 0.976 69 N HN 0.580 nan 8.380 nan 0.000 0.465 70 I N 1.335 121.887 120.570 -0.029 0.000 2.845 70 I HA -0.137 4.034 4.170 0.000 0.000 0.296 70 I C 0.558 176.640 176.117 -0.057 0.000 1.216 70 I CA 0.198 61.474 61.300 -0.040 0.000 1.438 70 I CB 0.188 38.197 38.000 0.014 0.000 1.342 70 I HN 0.191 nan 8.210 nan 0.000 0.577 71 N N 7.864 126.496 118.700 -0.114 0.000 2.420 71 N HA 0.320 5.060 4.740 0.000 0.000 0.249 71 N C -0.857 174.698 175.510 0.076 0.000 1.033 71 N CA -0.278 52.745 53.050 -0.046 0.000 0.944 71 N CB 0.478 38.889 38.487 -0.127 0.000 1.113 71 N HN 0.377 nan 8.380 nan 0.000 0.502 72 I N 4.690 125.271 120.570 0.018 0.000 2.304 72 I HA 0.306 4.476 4.170 0.000 0.000 0.291 72 I C 0.293 176.394 176.117 -0.027 0.000 1.018 72 I CA -0.540 60.749 61.300 -0.018 0.000 1.260 72 I CB 0.898 38.789 38.000 -0.181 0.000 1.390 72 I HN 0.291 nan 8.210 nan 0.000 0.475 73 I N 5.932 126.501 120.570 -0.000 0.000 2.321 73 I HA 0.225 4.395 4.170 0.000 0.000 0.291 73 I C 0.126 176.223 176.117 -0.034 0.000 0.998 73 I CA -0.391 60.871 61.300 -0.063 0.000 1.227 73 I CB 0.816 38.695 38.000 -0.202 0.000 1.368 73 I HN 0.601 nan 8.210 nan 0.000 0.466 74 H N 7.858 126.834 119.070 -0.156 0.000 2.556 74 H HA 0.504 5.060 4.556 0.000 0.000 0.310 74 H C -0.963 174.274 175.328 -0.153 0.000 1.057 74 H CA -0.662 55.294 56.048 -0.153 0.000 1.264 74 H CB 0.994 30.672 29.762 -0.141 0.000 1.404 74 H HN 0.519 nan 8.280 nan 0.000 0.462 75 I N 8.766 129.156 120.570 -0.301 0.000 2.595 75 I HA 0.201 4.371 4.170 0.000 0.000 0.275 75 I C -2.447 173.381 176.117 -0.481 0.000 1.092 75 I CA -2.025 59.004 61.300 -0.452 0.000 1.145 75 I CB 1.613 39.371 38.000 -0.403 0.000 1.276 75 I HN 0.442 nan 8.210 nan 0.000 0.497 76 P HA 0.177 nan 4.420 nan 0.000 0.271 76 P C -0.721 176.426 177.300 -0.255 0.000 1.233 76 P CA 0.257 63.170 63.100 -0.312 0.000 0.764 76 P CB 0.949 32.489 31.700 -0.267 0.000 0.825 77 L N 3.658 124.782 121.223 -0.165 0.000 2.334 77 L HA 0.488 4.828 4.340 0.000 0.000 0.273 77 L C 0.203 177.094 176.870 0.036 0.000 1.013 77 L CA -1.383 53.388 54.840 -0.115 0.000 0.816 77 L CB 2.132 44.105 42.059 -0.145 0.000 1.278 77 L HN 0.075 nan 8.230 nan 0.000 0.431 78 V N 0.766 120.744 119.914 0.107 0.000 2.350 78 V HA 0.117 4.237 4.120 0.000 0.000 0.276 78 V C -0.209 176.036 176.094 0.253 0.000 1.028 78 V CA -0.417 61.967 62.300 0.139 0.000 0.860 78 V CB 1.398 33.282 31.823 0.103 0.000 0.990 78 V HN 0.623 nan 8.190 nan 0.000 0.453 79 D N 4.578 125.076 120.400 0.164 0.000 2.619 79 D HA 0.243 4.883 4.640 0.000 0.000 0.224 79 D C -0.160 176.077 176.300 -0.106 0.000 1.133 79 D CA -0.114 53.905 54.000 0.031 0.000 1.017 79 D CB 0.049 40.859 40.800 0.017 0.000 1.077 79 D HN 0.795 nan 8.370 nan 0.000 0.503 80 D N -1.638 118.701 120.400 -0.103 0.000 2.781 80 D HA 0.208 4.848 4.640 0.000 0.000 0.295 80 D C 0.574 176.798 176.300 -0.127 0.000 1.143 80 D CA -0.534 53.402 54.000 -0.107 0.000 1.076 80 D CB 0.207 40.990 40.800 -0.029 0.000 1.444 80 D HN -0.051 nan 8.370 nan 0.000 0.567 81 T N -4.089 110.421 114.554 -0.073 0.000 3.105 81 T HA 0.191 4.542 4.350 0.000 0.000 0.253 81 T C 1.001 175.705 174.700 0.008 0.000 1.047 81 T CA 0.736 62.804 62.100 -0.052 0.000 0.944 81 T CB -0.647 68.187 68.868 -0.056 0.000 1.016 81 T HN 0.543 nan 8.240 nan 0.000 0.544 82 T N -2.040 112.530 114.554 0.027 0.000 2.969 82 T HA 0.199 4.549 4.350 0.000 0.000 0.250 82 T C 0.742 175.479 174.700 0.061 0.000 1.021 82 T CA -0.085 62.037 62.100 0.037 0.000 1.003 82 T CB -0.114 68.766 68.868 0.020 0.000 1.040 82 T HN 0.246 nan 8.240 nan 0.000 0.492 83 T N 3.445 118.055 114.554 0.093 0.000 2.856 83 T HA 0.389 4.739 4.350 0.000 0.000 0.292 83 T C -0.452 174.320 174.700 0.120 0.000 0.980 83 T CA -0.407 61.753 62.100 0.101 0.000 1.091 83 T CB 1.271 70.208 68.868 0.114 0.000 0.936 83 T HN 0.337 nan 8.240 nan 0.000 0.503 84 D N 1.562 121.992 120.400 0.051 0.000 2.389 84 D HA 0.163 4.803 4.640 0.000 0.000 0.247 84 D C 1.062 177.345 176.300 -0.029 0.000 1.128 84 D CA -0.315 53.680 54.000 -0.007 0.000 0.884 84 D CB 0.425 41.183 40.800 -0.071 0.000 1.194 84 D HN 0.585 nan 8.370 nan 0.000 0.441 85 I N 0.344 120.825 120.570 -0.147 0.000 4.227 85 I HA 0.140 4.310 4.170 0.000 0.000 0.334 85 I C 1.449 177.189 176.117 -0.628 0.000 1.341 85 I CA -0.211 60.944 61.300 -0.242 0.000 1.123 85 I CB 0.159 37.891 38.000 -0.446 0.000 1.097 85 I HN 0.294 nan 8.210 nan 0.000 0.399 86 S N 2.836 118.103 115.700 -0.723 0.000 2.419 86 S HA -0.207 4.263 4.470 0.000 0.000 0.233 86 S C 1.983 176.180 174.600 -0.673 0.000 1.016 86 S CA 1.324 58.881 58.200 -1.071 0.000 0.974 86 S CB -0.641 62.322 63.200 -0.395 0.000 0.786 86 S HN 0.746 nan 8.310 nan 0.000 0.492 87 K N -0.131 119.947 120.400 -0.537 0.000 2.360 87 K HA -0.091 4.229 4.320 0.000 0.000 0.201 87 K C 1.040 177.303 176.600 -0.562 0.000 1.046 87 K CA 1.191 57.166 56.287 -0.519 0.000 0.945 87 K CB -0.525 31.615 32.500 -0.601 0.000 0.750 87 K HN 0.508 nan 8.250 nan 0.000 0.464 88 Y N -0.402 119.738 120.300 -0.267 0.000 2.497 88 Y HA 0.152 4.702 4.550 0.000 0.000 0.265 88 Y C 1.534 177.441 175.900 0.010 0.000 1.111 88 Y CA -0.450 57.567 58.100 -0.139 0.000 1.288 88 Y CB -0.066 38.300 38.460 -0.157 0.000 1.082 88 Y HN -0.134 nan 8.280 nan 0.000 0.536 89 F N 1.011 121.042 119.950 0.135 0.000 2.043 89 F HA -0.263 4.264 4.527 0.000 0.000 0.297 89 F C 2.027 177.932 175.800 0.175 0.000 1.121 89 F CA 1.336 59.440 58.000 0.173 0.000 1.199 89 F CB -1.055 38.049 39.000 0.173 0.000 0.968 89 F HN 0.066 nan 8.300 nan 0.000 0.478 90 D N -0.047 120.544 120.400 0.318 0.000 2.117 90 D HA -0.145 4.495 4.640 0.000 0.000 0.197 90 D C 1.891 178.303 176.300 0.187 0.000 0.987 90 D CA 1.440 55.573 54.000 0.223 0.000 0.829 90 D CB -0.491 40.390 40.800 0.136 0.000 0.961 90 D HN 0.235 nan 8.370 nan 0.000 0.460 91 D N -0.085 120.409 120.400 0.156 0.000 2.144 91 D HA -0.078 4.562 4.640 0.000 0.000 0.200 91 D C 2.280 178.683 176.300 0.171 0.000 0.978 91 D CA 0.338 54.417 54.000 0.132 0.000 0.833 91 D CB -0.110 40.748 40.800 0.096 0.000 0.961 91 D HN 0.068 nan 8.370 nan 0.000 0.470 92 V N 1.176 121.215 119.914 0.208 0.000 2.323 92 V HA -0.207 3.913 4.120 0.000 0.000 0.244 92 V C 2.759 178.977 176.094 0.207 0.000 1.041 92 V CA 2.150 64.581 62.300 0.218 0.000 1.025 92 V CB -0.945 31.003 31.823 0.210 0.000 0.656 92 V HN 0.368 nan 8.190 nan 0.000 0.451 93 T N -0.901 113.797 114.554 0.240 0.000 2.788 93 T HA -0.125 4.225 4.350 0.000 0.000 0.268 93 T C 1.893 176.711 174.700 0.196 0.000 1.044 93 T CA 1.510 63.766 62.100 0.259 0.000 1.139 93 T CB -0.425 68.660 68.868 0.361 0.000 0.867 93 T HN 0.437 nan 8.240 nan 0.000 0.454 94 A N 0.905 123.835 122.820 0.182 0.000 1.930 94 A HA 0.130 4.450 4.320 0.000 0.000 0.217 94 A C 2.032 179.683 177.584 0.111 0.000 1.175 94 A CA 1.411 53.533 52.037 0.142 0.000 0.627 94 A CB -1.079 18.000 19.000 0.132 0.000 0.815 94 A HN 0.569 nan 8.150 nan 0.000 0.443 95 F N 0.726 120.654 119.950 -0.036 0.000 2.146 95 F HA -0.089 4.438 4.527 0.000 0.000 0.298 95 F C 1.804 177.500 175.800 -0.173 0.000 1.096 95 F CA 1.556 59.488 58.000 -0.112 0.000 1.275 95 F CB -0.368 38.552 39.000 -0.134 0.000 1.008 95 F HN 0.129 nan 8.300 nan 0.000 0.480 96 L N -0.667 120.272 121.223 -0.474 0.000 2.056 96 L HA -0.194 4.146 4.340 0.000 0.000 0.207 96 L C 2.779 179.319 176.870 -0.550 0.000 1.078 96 L CA 1.444 55.805 54.840 -0.799 0.000 0.749 96 L CB -1.124 40.226 42.059 -1.181 0.000 0.901 96 L HN 0.244 nan 8.230 nan 0.000 0.433 97 S N 0.082 115.675 115.700 -0.178 0.000 2.370 97 S HA -0.266 4.204 4.470 0.000 0.000 0.226 97 S C 2.094 176.684 174.600 -0.018 0.000 1.033 97 S CA 1.801 60.067 58.200 0.110 0.000 1.011 97 S CB -0.087 63.230 63.200 0.195 0.000 0.852 97 S HN 0.328 nan 8.310 nan 0.000 0.457 98 K N -0.111 120.232 120.400 -0.095 0.000 2.057 98 K HA -0.099 4.221 4.320 0.000 0.000 0.207 98 K C 2.268 178.787 176.600 -0.134 0.000 1.049 98 K CA 1.701 57.937 56.287 -0.085 0.000 0.931 98 K CB -0.493 31.970 32.500 -0.061 0.000 0.714 98 K HN 0.499 nan 8.250 nan 0.000 0.440 99 C N 1.425 120.538 119.300 -0.313 0.000 2.413 99 C HA -0.108 4.352 4.460 0.000 0.000 0.276 99 C C 2.278 177.221 174.990 -0.079 0.000 1.248 99 C CA 0.793 59.669 59.018 -0.237 0.000 1.742 99 C CB -0.828 26.654 27.740 -0.431 0.000 2.017 99 C HN 0.585 nan 8.230 nan 0.000 0.481 100 D N -0.227 120.137 120.400 -0.060 0.000 2.144 100 D HA -0.139 4.501 4.640 0.000 0.000 0.200 100 D C 2.289 178.605 176.300 0.026 0.000 0.978 100 D CA 1.010 55.024 54.000 0.023 0.000 0.833 100 D CB -0.531 40.331 40.800 0.102 0.000 0.961 100 D HN 0.611 nan 8.370 nan 0.000 0.470 101 Q N 0.500 120.311 119.800 0.019 0.000 2.084 101 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 101 Q C 1.620 177.634 176.000 0.024 0.000 0.978 101 Q CA 1.048 56.866 55.803 0.024 0.000 0.844 101 Q CB 0.144 28.896 28.738 0.024 0.000 0.898 101 Q HN 0.184 nan 8.270 nan 0.000 0.426 102 R N 0.196 120.710 120.500 0.023 0.000 2.310 102 R HA 0.081 4.421 4.340 0.000 0.000 0.202 102 R C -0.068 176.258 176.300 0.042 0.000 0.933 102 R CA 0.191 56.314 56.100 0.038 0.000 1.054 102 R CB 0.146 30.480 30.300 0.056 0.000 0.985 102 R HN 0.265 nan 8.270 nan 0.000 0.489 103 N N 2.333 121.055 118.700 0.037 0.000 2.705 103 N HA -0.176 4.564 4.740 0.000 0.000 0.255 103 N C -1.240 174.302 175.510 0.054 0.000 1.008 103 N CA 1.131 54.206 53.050 0.040 0.000 0.742 103 N CB -1.001 37.504 38.487 0.030 0.000 0.906 103 N HN 0.496 nan 8.380 nan 0.000 0.541 104 E N 0.260 120.508 120.200 0.079 0.000 2.149 104 E HA 0.281 4.631 4.350 0.000 0.000 0.255 104 E C -2.460 174.239 176.600 0.166 0.000 0.888 104 E CA -1.709 54.771 56.400 0.133 0.000 0.742 104 E CB 1.102 30.942 29.700 0.234 0.000 1.164 104 E HN 0.094 nan 8.360 nan 0.000 0.422 105 P HA -0.052 nan 4.420 nan 0.000 0.266 105 P C -0.985 176.565 177.300 0.416 0.000 1.195 105 P CA -0.052 63.162 63.100 0.191 0.000 0.768 105 P CB 0.726 32.357 31.700 -0.115 0.000 0.838 106 V N 5.085 125.306 119.914 0.511 0.000 2.760 106 V HA 0.545 4.665 4.120 0.000 0.000 0.309 106 V C -1.509 174.853 176.094 0.447 0.000 1.077 106 V CA -1.025 61.552 62.300 0.462 0.000 0.910 106 V CB 1.925 33.862 31.823 0.190 0.000 1.008 106 V HN 0.284 nan 8.190 nan 0.000 0.424 107 L N 7.485 128.781 121.223 0.121 0.000 2.287 107 L HA 0.735 5.075 4.340 0.000 0.000 0.287 107 L C -0.778 176.157 176.870 0.108 0.000 1.022 107 L CA 0.095 54.913 54.840 -0.037 0.000 0.814 107 L CB 1.714 43.405 42.059 -0.612 0.000 1.217 107 L HN 0.508 nan 8.230 nan 0.000 0.420 108 V N 5.777 125.788 119.914 0.162 0.000 2.370 108 V HA 0.544 4.664 4.120 0.000 0.000 0.279 108 V C -0.512 175.691 176.094 0.182 0.000 1.029 108 V CA -0.385 62.005 62.300 0.151 0.000 0.870 108 V CB 0.873 32.773 31.823 0.128 0.000 0.984 108 V HN 1.039 nan 8.190 nan 0.000 0.451 109 H N 2.638 121.754 119.070 0.077 0.000 3.016 109 H HA 0.817 5.373 4.556 0.000 0.000 0.362 109 H C -0.216 175.183 175.328 0.118 0.000 1.233 109 H CA -0.454 55.643 56.048 0.082 0.000 1.124 109 H CB 1.420 31.200 29.762 0.030 0.000 1.850 109 H HN 0.731 nan 8.280 nan 0.000 0.549 110 C N 0.389 119.755 119.300 0.110 0.000 4.146 110 C HA 0.652 5.112 4.460 0.000 0.000 0.278 110 C C 1.364 176.568 174.990 0.357 0.000 3.879 110 C CA 0.086 59.176 59.018 0.121 0.000 1.763 110 C CB 0.291 28.091 27.740 0.100 0.000 4.540 110 C HN 0.640 nan 8.230 nan 0.000 0.520 111 V N 1.275 121.336 119.914 0.245 0.000 2.341 111 V HA 0.152 4.272 4.120 0.000 0.000 0.240 111 V C 2.768 178.971 176.094 0.181 0.000 1.035 111 V CA 2.316 64.753 62.300 0.229 0.000 1.033 111 V CB -1.188 30.675 31.823 0.067 0.000 0.678 111 V HN 1.001 nan 8.190 nan 0.000 0.464 112 A N -0.685 122.211 122.820 0.127 0.000 2.132 112 A HA 0.410 4.730 4.320 0.000 0.000 0.213 112 A C 1.841 179.496 177.584 0.119 0.000 1.154 112 A CA 0.966 53.064 52.037 0.103 0.000 0.753 112 A CB -0.302 18.741 19.000 0.071 0.000 0.826 112 A HN 1.299 nan 8.150 nan 0.000 0.469 113 G N -1.299 107.589 108.800 0.146 0.000 2.198 113 G HA2 -0.205 3.755 3.960 0.000 0.000 0.257 113 G HA3 -0.205 3.755 3.960 0.000 0.000 0.257 113 G C 0.585 175.573 174.900 0.146 0.000 1.042 113 G CA 0.519 45.711 45.100 0.154 0.000 0.791 113 G HN 0.709 nan 8.290 nan 0.000 0.502 114 V N -0.762 119.225 119.914 0.122 0.000 2.870 114 V HA 0.116 4.237 4.120 0.000 0.000 0.232 114 V C 2.152 178.281 176.094 0.059 0.000 1.161 114 V CA 1.453 63.814 62.300 0.102 0.000 1.204 114 V CB -0.188 31.682 31.823 0.079 0.000 1.003 114 V HN 0.328 nan 8.190 nan 0.000 0.499 115 N N 0.473 119.231 118.700 0.097 0.000 2.319 115 N HA 0.061 4.801 4.740 0.000 0.000 0.189 115 N C 1.929 177.645 175.510 0.343 0.000 1.042 115 N CA 0.915 54.073 53.050 0.181 0.000 0.879 115 N CB -0.128 38.411 38.487 0.086 0.000 1.052 115 N HN 0.265 nan 8.380 nan 0.000 0.446 116 R N 1.085 121.782 120.500 0.328 0.000 2.062 116 R HA -0.035 4.305 4.340 0.000 0.000 0.231 116 R C 2.521 178.863 176.300 0.070 0.000 1.136 116 R CA 1.853 58.078 56.100 0.208 0.000 0.948 116 R CB -0.377 30.014 30.300 0.151 0.000 0.845 116 R HN 0.311 nan 8.270 nan 0.000 0.430 117 S N -0.029 115.722 115.700 0.084 0.000 2.368 117 S HA -0.071 4.400 4.470 0.000 0.000 0.224 117 S C 2.258 176.918 174.600 0.099 0.000 1.029 117 S CA 1.004 59.254 58.200 0.084 0.000 0.988 117 S CB -0.794 62.473 63.200 0.111 0.000 0.838 117 S HN 0.454 nan 8.310 nan 0.000 0.462 118 G N 2.277 111.118 108.800 0.068 0.000 2.440 118 G HA2 0.185 4.146 3.960 0.000 0.000 0.218 118 G HA3 0.185 4.146 3.960 0.000 0.000 0.218 118 G C 0.759 175.557 174.900 -0.170 0.000 1.154 118 G CA 0.712 45.770 45.100 -0.070 0.000 0.767 118 G HN 0.902 nan 8.290 nan 0.000 0.552 122 L N 2.663 123.996 121.223 0.183 0.000 2.017 122 L HA 0.057 4.397 4.340 0.000 0.000 0.208 122 L C 2.587 179.417 176.870 -0.067 0.000 1.073 122 L CA 2.800 57.706 54.840 0.110 0.000 0.745 122 L CB -0.825 41.274 42.059 0.067 0.000 0.894 122 L HN 0.273 nan 8.230 nan 0.000 0.432 123 A N -1.339 121.413 122.820 -0.113 0.000 1.883 123 A HA -0.320 4.000 4.320 0.000 0.000 0.217 123 A C 2.327 179.741 177.584 -0.284 0.000 1.186 123 A CA 2.001 53.810 52.037 -0.379 0.000 0.624 123 A CB -1.310 17.580 19.000 -0.183 0.000 0.822 123 A HN 0.595 nan 8.150 nan 0.000 0.444 124 Y N 0.436 120.663 120.300 -0.122 0.000 2.128 124 Y HA -0.075 4.475 4.550 0.000 0.000 0.284 124 Y C 1.105 176.960 175.900 -0.075 0.000 1.154 124 Y CA 0.820 58.883 58.100 -0.061 0.000 1.149 124 Y CB -0.602 37.862 38.460 0.007 0.000 0.976 124 Y HN 0.237 nan 8.280 nan 0.000 0.505 128 K N 2.050 122.317 120.400 -0.221 0.000 2.379 128 K HA 0.294 4.615 4.320 0.000 0.000 0.194 128 K C 0.331 176.810 176.600 -0.203 0.000 1.031 128 K CA 0.142 56.291 56.287 -0.229 0.000 1.037 128 K CB -0.357 31.915 32.500 -0.381 0.000 0.824 128 K HN 0.574 nan 8.250 nan 0.000 0.516 129 N N 1.973 120.534 118.700 -0.231 0.000 2.416 129 N HA -0.015 4.725 4.740 0.000 0.000 0.265 129 N C 0.228 175.602 175.510 -0.227 0.000 1.195 129 N CA 0.461 53.281 53.050 -0.383 0.000 0.943 129 N CB 0.647 38.780 38.487 -0.591 0.000 1.115 129 N HN -0.102 nan 8.380 nan 0.000 0.481 130 K N 1.864 122.141 120.400 -0.204 0.000 2.391 130 K HA 0.204 4.524 4.320 0.000 0.000 0.197 130 K C 0.470 177.004 176.600 -0.109 0.000 1.087 130 K CA 0.134 56.349 56.287 -0.120 0.000 1.012 130 K CB 0.701 33.150 32.500 -0.085 0.000 0.925 130 K HN 0.443 nan 8.250 nan 0.000 0.547 131 E N 0.115 120.227 120.200 -0.147 0.000 2.465 131 E HA 0.169 4.519 4.350 0.000 0.000 0.209 131 E C -0.180 176.365 176.600 -0.091 0.000 0.951 131 E CA 0.268 56.606 56.400 -0.103 0.000 0.997 131 E CB 1.141 30.786 29.700 -0.091 0.000 1.025 131 E HN -0.045 nan 8.360 nan 0.000 0.500 132 S N 0.745 116.362 115.700 -0.138 0.000 2.549 132 S HA 0.219 4.689 4.470 0.000 0.000 0.297 132 S C -0.050 174.546 174.600 -0.006 0.000 1.115 132 S CA -0.519 57.645 58.200 -0.061 0.000 1.059 132 S CB 2.036 65.204 63.200 -0.053 0.000 1.046 132 S HN 0.084 nan 8.310 nan 0.000 0.506 133 S N 3.120 118.850 115.700 0.050 0.000 2.673 133 S HA 0.067 4.537 4.470 0.000 0.000 0.308 133 S C -2.196 172.479 174.600 0.125 0.000 1.246 133 S CA -0.717 57.527 58.200 0.074 0.000 1.077 133 S CB -0.326 62.922 63.200 0.081 0.000 0.814 133 S HN 0.294 nan 8.310 nan 0.000 0.503 137 Y N -0.115 120.293 120.300 0.180 0.000 2.242 137 Y HA -0.209 4.341 4.550 0.000 0.000 0.291 137 Y C 2.235 178.286 175.900 0.251 0.000 1.137 137 Y CA 2.344 60.573 58.100 0.214 0.000 1.181 137 Y CB -0.290 38.257 38.460 0.145 0.000 0.989 137 Y HN 0.341 nan 8.280 nan 0.000 0.527 138 F N -0.054 119.980 119.950 0.140 0.000 2.095 138 F HA -0.280 4.247 4.527 0.000 0.000 0.298 138 F C 1.991 177.823 175.800 0.054 0.000 1.104 138 F CA 1.858 59.895 58.000 0.061 0.000 1.232 138 F CB -0.559 38.486 39.000 0.076 0.000 0.987 138 F HN -0.001 nan 8.300 nan 0.000 0.475 139 L N -1.039 120.351 121.223 0.278 0.000 2.046 139 L HA -0.252 4.088 4.340 0.000 0.000 0.208 139 L C 2.397 179.360 176.870 0.156 0.000 1.077 139 L CA 1.674 56.635 54.840 0.202 0.000 0.747 139 L CB -1.064 41.151 42.059 0.260 0.000 0.896 139 L HN 0.292 nan 8.230 nan 0.000 0.432 140 Y N 0.444 120.761 120.300 0.030 0.000 2.114 140 Y HA -0.231 4.319 4.550 0.000 0.000 0.284 140 Y C 2.385 178.211 175.900 -0.124 0.000 1.143 140 Y CA 1.717 59.826 58.100 0.014 0.000 1.135 140 Y CB -0.540 37.913 38.460 -0.012 0.000 0.980 140 Y HN -0.163 nan 8.280 nan 0.000 0.499 141 V N -0.086 119.513 119.914 -0.525 0.000 2.295 141 V HA -0.320 3.801 4.120 0.000 0.000 0.246 141 V C 2.127 177.909 176.094 -0.519 0.000 1.049 141 V CA 2.250 64.152 62.300 -0.662 0.000 1.024 141 V CB -1.240 30.230 31.823 -0.587 0.000 0.648 141 V HN 0.591 nan 8.190 nan 0.000 0.447 142 Y N 0.501 120.502 120.300 -0.498 0.000 2.070 142 Y HA -0.295 4.255 4.550 0.000 0.000 0.280 142 Y C 2.814 178.511 175.900 -0.338 0.000 1.148 142 Y CA 2.333 60.193 58.100 -0.400 0.000 1.125 142 Y CB -0.402 37.658 38.460 -0.666 0.000 0.975 142 Y HN 0.317 nan 8.280 nan 0.000 0.492 143 H N -0.165 118.860 119.070 -0.075 0.000 2.389 143 H HA -0.011 4.545 4.556 0.000 0.000 0.299 143 H C 1.685 176.946 175.328 -0.112 0.000 1.081 143 H CA 1.025 57.039 56.048 -0.057 0.000 1.345 143 H CB -0.794 28.949 29.762 -0.032 0.000 1.393 143 H HN 0.356 nan 8.280 nan 0.000 0.520 147 D N 1.183 121.527 120.400 -0.093 0.000 2.149 147 D HA -0.084 4.556 4.640 0.000 0.000 0.201 147 D C 1.689 177.951 176.300 -0.062 0.000 0.972 147 D CA 0.927 54.914 54.000 -0.023 0.000 0.835 147 D CB 0.194 41.025 40.800 0.051 0.000 0.966 147 D HN 0.152 nan 8.370 nan 0.000 0.476 148 L N 0.552 121.701 121.223 -0.124 0.000 2.072 148 L HA -0.026 4.314 4.340 0.000 0.000 0.205 148 L C 2.089 178.908 176.870 -0.085 0.000 1.079 148 L CA 1.557 56.328 54.840 -0.115 0.000 0.752 148 L CB 0.049 42.008 42.059 -0.166 0.000 0.906 148 L HN -0.165 nan 8.230 nan 0.000 0.436 149 R N -1.791 118.648 120.500 -0.101 0.000 2.189 149 R HA 0.238 4.578 4.340 0.000 0.000 0.203 149 R C 1.459 177.756 176.300 -0.005 0.000 1.012 149 R CA 0.698 56.772 56.100 -0.044 0.000 1.015 149 R CB 0.226 30.505 30.300 -0.035 0.000 0.938 149 R HN 0.553 nan 8.270 nan 0.000 0.472 150 G N 0.123 108.918 108.800 -0.008 0.000 2.313 150 G HA2 -0.225 3.735 3.960 0.000 0.000 0.215 150 G HA3 -0.225 3.735 3.960 0.000 0.000 0.215 150 G C -0.039 174.882 174.900 0.035 0.000 1.023 150 G CA -0.162 44.948 45.100 0.017 0.000 0.626 150 G HN 0.607 nan 8.290 nan 0.000 0.503 151 A N -0.969 121.884 122.820 0.054 0.000 2.566 151 A HA 0.822 5.142 4.320 0.000 0.000 0.297 151 A C -1.559 176.120 177.584 0.157 0.000 1.059 151 A CA 0.049 52.137 52.037 0.085 0.000 0.691 151 A CB 1.636 20.681 19.000 0.074 0.000 1.282 151 A HN 1.762 nan 8.150 nan 0.000 0.401 152 F N 1.807 121.708 119.950 -0.083 0.000 2.670 152 F HA 0.440 4.967 4.527 0.000 0.000 0.332 152 F C 0.174 175.964 175.800 -0.017 0.000 1.179 152 F CA -0.068 57.858 58.000 -0.122 0.000 1.076 152 F CB 1.610 40.414 39.000 -0.326 0.000 1.322 152 F HN 0.962 nan 8.300 nan 0.000 0.515 153 V N 6.113 125.809 119.914 -0.365 0.000 5.726 153 V HA -0.296 3.824 4.120 0.000 0.000 0.260 153 V C 1.174 177.323 176.094 0.091 0.000 0.657 153 V CA 1.339 63.549 62.300 -0.150 0.000 0.584 153 V CB -1.332 30.339 31.823 -0.254 0.000 0.241 153 V HN 0.896 nan 8.190 nan 0.000 0.652 154 E N 0.052 120.290 120.200 0.064 0.000 2.204 154 E HA -0.096 4.254 4.350 0.000 0.000 0.194 154 E C 1.271 177.873 176.600 0.004 0.000 0.989 154 E CA 0.351 56.794 56.400 0.071 0.000 0.824 154 E CB -0.147 29.580 29.700 0.046 0.000 0.756 154 E HN 0.871 nan 8.360 nan 0.000 0.477 155 N N 2.528 121.184 118.700 -0.073 0.000 2.429 155 N HA -0.036 4.704 4.740 0.000 0.000 0.271 155 N C -1.620 173.841 175.510 -0.080 0.000 1.272 155 N CA -1.027 51.897 53.050 -0.210 0.000 0.921 155 N CB 1.185 39.276 38.487 -0.661 0.000 1.128 155 N HN -0.100 nan 8.380 nan 0.000 0.481 156 P HA -0.066 nan 4.420 nan 0.000 0.225 156 P C 1.256 178.585 177.300 0.048 0.000 1.156 156 P CA 0.537 63.640 63.100 0.005 0.000 0.787 156 P CB 0.365 32.060 31.700 -0.009 0.000 0.802 157 S N -0.988 114.728 115.700 0.027 0.000 2.368 157 S HA -0.121 4.349 4.470 0.000 0.000 0.225 157 S C 1.775 176.560 174.600 0.309 0.000 1.030 157 S CA 0.888 59.160 58.200 0.120 0.000 0.999 157 S CB -0.864 62.390 63.200 0.089 0.000 0.844 157 S HN -0.141 nan 8.310 nan 0.000 0.459 158 F N 1.877 121.873 119.950 0.076 0.000 2.134 158 F HA 0.109 4.636 4.527 0.000 0.000 0.299 158 F C 2.316 178.212 175.800 0.160 0.000 1.097 158 F CA 0.853 58.927 58.000 0.124 0.000 1.264 158 F CB -0.987 38.068 39.000 0.091 0.000 1.001 158 F HN 0.259 nan 8.300 nan 0.000 0.479 159 K N -0.177 120.418 120.400 0.325 0.000 2.057 159 K HA -0.183 4.137 4.320 0.000 0.000 0.207 159 K C 2.265 178.973 176.600 0.181 0.000 1.049 159 K CA 1.156 57.607 56.287 0.273 0.000 0.931 159 K CB -0.224 32.394 32.500 0.197 0.000 0.714 159 K HN 0.097 nan 8.250 nan 0.000 0.440 160 R N 1.508 122.090 120.500 0.136 0.000 2.091 160 R HA -0.196 4.144 4.340 0.000 0.000 0.238 160 R C 2.095 178.461 176.300 0.110 0.000 1.136 160 R CA 1.763 57.908 56.100 0.075 0.000 0.959 160 R CB -0.024 30.316 30.300 0.066 0.000 0.856 160 R HN 0.295 nan 8.270 nan 0.000 0.437 161 Q N -0.081 119.841 119.800 0.203 0.000 2.119 161 Q HA -0.118 4.222 4.340 0.000 0.000 0.201 161 Q C 2.192 178.406 176.000 0.357 0.000 0.972 161 Q CA 1.492 57.454 55.803 0.265 0.000 0.847 161 Q CB -0.026 28.884 28.738 0.286 0.000 0.903 161 Q HN 0.427 nan 8.270 nan 0.000 0.433 162 I N 0.319 121.089 120.570 0.333 0.000 2.252 162 I HA -0.274 3.896 4.170 0.000 0.000 0.245 162 I C 2.094 178.302 176.117 0.152 0.000 1.102 162 I CA 1.072 62.504 61.300 0.220 0.000 1.385 162 I CB -0.168 38.008 38.000 0.294 0.000 1.064 162 I HN 0.173 nan 8.210 nan 0.000 0.414 163 I N 0.654 121.222 120.570 -0.003 0.000 2.179 163 I HA -0.282 3.888 4.170 0.000 0.000 0.242 163 I C 2.437 178.509 176.117 -0.075 0.000 1.088 163 I CA 1.568 62.753 61.300 -0.192 0.000 1.357 163 I CB -0.384 37.411 38.000 -0.342 0.000 1.051 163 I HN 0.225 nan 8.210 nan 0.000 0.409 164 E N 0.546 120.732 120.200 -0.023 0.000 2.118 164 E HA -0.298 4.052 4.350 0.000 0.000 0.195 164 E C 2.045 178.616 176.600 -0.049 0.000 0.992 164 E CA 1.287 57.675 56.400 -0.019 0.000 0.804 164 E CB -0.076 29.633 29.700 0.015 0.000 0.741 164 E HN 0.260 nan 8.360 nan 0.000 0.458 165 K N 0.216 120.571 120.400 -0.076 0.000 2.031 165 K HA -0.113 4.207 4.320 0.000 0.000 0.205 165 K C 1.230 177.560 176.600 -0.451 0.000 1.049 165 K CA 1.369 57.474 56.287 -0.305 0.000 0.939 165 K CB -0.041 32.171 32.500 -0.481 0.000 0.717 165 K HN 0.135 nan 8.250 nan 0.000 0.438 166 Y N -1.028 119.250 120.300 -0.037 0.000 2.462 166 Y HA 0.310 4.860 4.550 0.000 0.000 0.253 166 Y C 0.403 176.297 175.900 -0.009 0.000 1.095 166 Y CA -0.479 57.609 58.100 -0.020 0.000 1.283 166 Y CB 0.767 39.221 38.460 -0.011 0.000 1.138 166 Y HN -0.230 nan 8.280 nan 0.000 0.522 167 V N 0.000 119.956 119.914 0.071 0.000 2.409 167 V HA 0.000 4.120 4.120 0.000 0.000 0.244 167 V CA 0.000 62.310 62.300 0.017 0.000 1.235 167 V CB 0.000 31.779 31.823 -0.074 0.000 1.184 167 V HN 0.000 nan 8.190 nan 0.000 0.556